N-[(4-methoxyphenyl)methyl]-N,8-dimethyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 317888
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(C1N(CC2(C1)CCN(CC2)C)CCC)N(Cc1ccc(cc1)OC)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(Cc1ccc(cc1)OC)C)CCN(CC2)C
• InChI: InChI=1S/C22H35N3O2/c1-5-12-25-17-22(10-13-23(2)14-11-22)15-20(25)21(26)24(3)16-18-6-8-19(27-4)9-7-18/h6-9,20H,5,10-17H2,1-4H3
• InChIKey: PWQMSHYGEGHMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-N,8-dimethyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-N,8-dimethyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(4-methoxybenzyl)-N,8-dimethyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.241336
• LogD (pH = 7.4): -1.699723
• Log P: 2.3585255
• 摩尔折射率: 110.7176 cm^3
• 极化性: 43.276657 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6